ethyl 4-chloro-3-[[2-[[5-[(furan-2-carbonylamino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

C22H22ClN5O5S — CID 4541936

About ethyl 4-chloro-3-[[2-[[5-[(furan-2-carbonylamino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

ethyl 4-chloro-3-[[2-[[5-[(furan-2-carbonylamino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 4541936) has the molecular formula C22H22ClN5O5S and a molecular weight of 503.97 g/mol. Its IUPAC name is ethyl 4-chloro-3-[[2-[[5-[(furan-2-carbonylamino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-chloro-3-[[2-[[5-[(furan-2-carbonylamino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
• PubChem CID: 4541936
• Molecular Formula: C22H22ClN5O5S
• Molecular Weight: 503.97 g/mol
• Exact Mass: 503.10
• IUPAC Name: ethyl 4-chloro-3-[[2-[[5-[(furan-2-carbonylamino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
• SMILES: C=CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1cc(C(=O)OCC)ccc1Cl
• InChI: InChI=1S/C22H22ClN5O5S/c1-3-9-28-18(12-24-20(30)17-6-5-10-33-17)26-27-22(28)34-13-19(29)25-16-11-14(7-8-15(16)23)21(31)32-4-2/h3,5-8,10-11H,1,4,9,12-13H2,2H3,(H,24,30)(H,25,29)
• InChIKey: JIMZTKKUODTUAY-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 128.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.97
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-3-[[2-[[5-[(furan-2-carbonylamino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?

The IUPAC name of ethyl 4-chloro-3-[[2-[[5-[(furan-2-carbonylamino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 4541936) is ethyl 4-chloro-3-[[2-[[5-[(furan-2-carbonylamino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

What is the SMILES notation for ethyl 4-chloro-3-[[2-[[5-[(furan-2-carbonylamino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?

The canonical SMILES for ethyl 4-chloro-3-[[2-[[5-[(furan-2-carbonylamino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is C=CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1cc(C(=O)OCC)ccc1Cl.

What is the InChIKey of ethyl 4-chloro-3-[[2-[[5-[(furan-2-carbonylamino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?

The InChIKey is JIMZTKKUODTUAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O5S/c1-3-9-28-18(12-24-20(30)17-6-5-10-33-17)26-27-22(28)34-13-19(29)25-16-11-14(7-8-15(16)23)21(31)32-4-2/h3,5-8,10-11H,1,4,9,12-13H2,2H3,(H,24,30)(H,25,29).

What are the key properties of ethyl 4-chloro-3-[[2-[[5-[(furan-2-carbonylamino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?

ethyl 4-chloro-3-[[2-[[5-[(furan-2-carbonylamino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 503.97 g/mol, XLogP of 3.55, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-chloro-3-[[2-[[5-[(furan-2-carbonylamino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 4541936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).